2-[(diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid

• ChemBase ID: 120404
• Molecular Formular: C17H13N3O2S
• Molecular Mass: 323.36902
• Monoisotopic Mass: 323.07284767
• SMILES: c1(nnc(nc1c1ccccc1)SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(c(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H13N3O2S/c21-14(22)11-23-17-18-15(12-7-3-1-4-8-12)16(19-20-17)13-9-5-2-6-10-13/h1-10H,11H2,(H,21,22)
• InChIKey: ROQIGRLJUBETSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
• Synonyms: 2-((5,6-diphenyl-1,2,4-triazin-3-yl)thio)acetic acid

Database IDs

• PubChem SID: 162214757
• PubChem CID: 2771875

CALCULATED PROPERTIES

• Acid pKa: 3.8510427
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9568281
• LogD (pH = 7.4): 0.37156036
• Log P: 3.6097693
• Molar Refractivity: 91.0511 cm^3
• Polarizability: 36.870327 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true